Scope of
this note is to explain applications of quantum mechanics to many-electron atoms
and molecules, concentrating on stationary and time-dependent electronic and
vibrational states. Topics covered includes: Need for quantum mechanics, Quantum
concepts and understanding quantum mechanics, Brief review of operators,
wavefunctions, and the Schrodinger equation with and without time, wavefunction
curvature, kinetic energy, and tunneling, Nodal properties of 3D wavefunctions
for various shapes, Physical relevance and the Rules of Quantum Mechanics,
Variation principle, linear variation method, and perturbation limit,
Born-Oppenheimer approximation, Integration of symmetry and group theory in the
context of quantum mechanics, Time dependent Schrodinger Equation, Time
Dependence of Probability Density, Atom-centered Density Matrix Propagation.
This
book is devoted for the theoretical foundations and innovative
applications in quantum chemistry. Topics covered includes: Numerical
Solution of Linear Ordinary Differential Equations in Quantum Chemistry
by Spectral Method, Composite Method Employing Pseudopotential at CCSD(T)
Level, Quantum Chemical Calculations for some Isatin Thiosemicarbazones,
Elementary Molecular Mechanisms of the Spontaneous Point Mutations in
DNA, Quantum Chemistry and Chemometrics Applied to Conformational
Analysis, Charge Carrier Mobility in Phthalocyanines, Theoretical Study
for High Energy Density Compounds from Cyclophosphazene.
This book explains the following
topics: Many-electron quantum mechanics, Exact and approximate wave functions,
The Hartree–Fock theory, Configuration interaction, Coupled-cluster theory,
Basis sets and molecular integrals, Accounting for the effects of special
relativity, Second quantization and Performance of the electronic-structure
models.
This book covers the following topics:
The Old Quantum Theory, Principles Of Classical Mechanics, Principles Op Quantum
Mechanics, The Quantum Mechanics Of Some Simple Systems, The Hydrogen Atom,
Atomic Structure, Group Theory, Electronic States Of Diatomic Molecules,
Elements Op Quantum Statistical Mechanics, The Principles Of Molecular
Spectroscopy.
Author(s): Henry
Eyring, John Walter and George E. Kimball
This lecture note covers topics in time-dependent quantum
mechanics, spectroscopy, and relaxation, with an emphasis on descriptions
applicable to condensed phase problems and a statistical description of
ensembles.
This note covers the following topics: Survey Of
Classical Mechanics, The Old Quantum Theory, The Schrodinger Wave Equation With
The Harmonic Oscillator As An Example, The Wave Equation For A System Of Point
Particles In Three Dimensions, The Hydrogen Atom, Perturbation Theory, The
Variation Method And Other Approximate Methods, The Rotation And Vibration Of
Molecules.